Exploring the endogenous potential of Hemidesmus indicus against breast cancer using in silico studies and quantification of 2-hydroxy-4-methoxy benzaldehyde through RP-HPLC.

Being a woman and getting older are the main risk factors for breast cancer. While admitting the increasing prevalence of breast cancer among females globally, there is an increasing urge for widening the range of chemical compounds that can act as potential inhibitors for certain cancer target receptors. Current investigation involves virtually screening of 19 protein receptors having major role in signal transduction pathway of breast cancer development against 47 compounds present in Hemidesmus indicus. Virtual screening and supplementary analysis were performed using freely available softwares, tools and online servers. To obtain meaningful results, a comparative scenario was created by screening FDA-approved drugs/drug analogues against the same 19 receptors by keeping all the parameters same as to that of ligands. Two ligands namely Taraxasteryl acetate and Rutin were found to be the best ligands with high binding affinity towards six protein receptors establishing strong receptor ligand interactions. Furthermore, the major volatile compound, a high demand flavouring agent and an isomer of vanillin, namely 2-hydroxy-4-methoxy benzaldehyde (MBALD) specifically found in the roots of Hemidesmus, was quantified by RP-HPLC using a reverse phase C-18 column. The methanolic extract of fresh roots was found to contain 0.221 mg of MBALD/gram of tissue. From the current investigation, it could be surmised that Hemidesmus indicus had demonstrated its potential in both pharmaceuticals and the food industry. © King Abdulaziz City for Science and Technology 2021.